ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate

C15H26F2O3 — CID 144773426

IUPACethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate
SMILESCC.COC(=O)C(C)(C)C1(O)CC2CC(F)(F)CC2C1
InChIInChI=1S/C13H20F2O3.C2H6/c1-11(2,10(16)18-3)12(17)4-8-6-13(14,15)7-9(8)5-12;1-2/h8-9,17H,4-7H2,1-3H3;1-2H3
InChIKeyKQAWDZVHXGBHFK-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.40
Rot. Bonds2

About ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate

ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate (PubChem CID 144773426) has the molecular formula C15H26F2O3 and a molecular weight of 292.37 g/mol. Its IUPAC name is ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate
PubChem CID144773426
Molecular FormulaC15H26F2O3
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Nameethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate
SMILESCC.COC(=O)C(C)(C)C1(O)CC2CC(F)(F)CC2C1
InChIInChI=1S/C13H20F2O3.C2H6/c1-11(2,10(16)18-3)12(17)4-8-6-13(14,15)7-9(8)5-12;1-2/h8-9,17H,4-7H2,1-3H3;1-2H3
InChIKeyKQAWDZVHXGBHFK-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
The IUPAC name of ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate (CID 144773426) is ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate.
What is the SMILES notation for ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
The canonical SMILES for ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate is CC.COC(=O)C(C)(C)C1(O)CC2CC(F)(F)CC2C1.
What is the InChIKey of ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
The InChIKey is KQAWDZVHXGBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O3.C2H6/c1-11(2,10(16)18-3)12(17)4-8-6-13(14,15)7-9(8)5-12;1-2/h8-9,17H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate has a molecular weight of 292.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate is sourced from PubChem (CID 144773426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).